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Ab initio study of progressive ligand substitution in octahedral transition-metal complexes

✍ Scribed by Vanquickenborne, L. G.; Hendrickx, M.; Hyla-Kryspin, I.

Book ID
126064022
Publisher
American Chemical Society
Year
1989
Tongue
English
Weight
493 KB
Volume
28
Category
Article
ISSN
0020-1669

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πŸ“œ SIMILAR VOLUMES

On the theory of ligand substitution in
On the theory of ligand substitution in transition metal complexes
✍ K.G. Breitschwerdt πŸ“‚ Article πŸ“… 1967 πŸ› Elsevier Science 🌐 English βš– 207 KB

Expressions are given for the calculation of activation energies for ligand substitution in transition metal complexes. A comparison between calculated and experimental activation energies for the substitution of water molecules shows reasonably good agreement.

Phosphinidene Transition Metal Complexes
Phosphinidene Transition Metal Complexes: A Combined Ab Initio MO-DFT Study of Cr(CO)5–PR
✍ Steven Creve; Kristine Pierloot; Minh Tho Nguyen; Luc G. Vanquickenborne πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 396 KB πŸ‘ 1 views

Ab initio MO and DFT calculations have been performed on and triplet states, all complexes exhibit a staggered conformation. CASSCF/CASPT2 calculations performed with phosphinidene complexes of the type Cr(CO) 5 -PR, with R = H, CH 3 , SiH 3 , NH 2 , PH 2 , OH, and SH. The formation of the the ANO b